8-ethyl-6-oxo-3-(propan-2-yl)-1H,3H,4H,6H,7H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 189021
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c12c(c(=O)[nH]c(c1COC(C2)C(C)C)CC)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(c2c1CC(OC2)C(C)C)CC
• InChI: InChI=1S/C14H18N2O2/c1-4-12-11-7-18-13(8(2)3)5-9(11)10(6-15)14(17)16-12/h8,13H,4-5,7H2,1-3H3,(H,16,17)
• InChIKey: ORKGLTGGQFVXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-ethyl-6-oxo-3-(propan-2-yl)-1H,3H,4H,6H,7H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 8-ethyl-3-isopropyl-6-oxo-1H,3H,4H,7H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164244931
• PubChem CID: 3521032

理论计算性质

• Acid pKa: 7.2582283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2262815
• LogD (pH = 7.4): 0.9189872
• Log P: 1.2329309
• 摩尔折射率: 70.2147 cm^3
• 极化性: 26.324747 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds